ethyl 2-but-3-enyl-2-methyldec-3-ynoate

C17H28O2 — CID 25228557

IUPACethyl 2-but-3-enyl-2-methyldec-3-ynoate
SMILESC=CCCC(C)(C#CCCCCCC)C(=O)OCC
InChIInChI=1S/C17H28O2/c1-5-8-10-11-12-13-15-17(4,14-9-6-2)16(18)19-7-3/h6H,2,5,7-12,14H2,1,3-4H3
InChIKeyPJTMBUBRMMLRNK-UHFFFAOYSA-N
MW264.41 g/mol
LogP4.50
Rot. Bonds9

About ethyl 2-but-3-enyl-2-methyldec-3-ynoate

ethyl 2-but-3-enyl-2-methyldec-3-ynoate (PubChem CID 25228557) has the molecular formula C17H28O2 and a molecular weight of 264.41 g/mol. Its IUPAC name is ethyl 2-but-3-enyl-2-methyldec-3-ynoate.

Molecular Properties

Compound Nameethyl 2-but-3-enyl-2-methyldec-3-ynoate
PubChem CID25228557
Molecular FormulaC17H28O2
Molecular Weight264.41 g/mol
Exact Mass264.21
IUPAC Nameethyl 2-but-3-enyl-2-methyldec-3-ynoate
SMILESC=CCCC(C)(C#CCCCCCC)C(=O)OCC
InChIInChI=1S/C17H28O2/c1-5-8-10-11-12-13-15-17(4,14-9-6-2)16(18)19-7-3/h6H,2,5,7-12,14H2,1,3-4H3
InChIKeyPJTMBUBRMMLRNK-UHFFFAOYSA-N
XLogP4.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-O-ethyl 5-O-prop-2-enyl 2-methyl-2-oct-1-ynylpentanedioate
CID 102390201
1-O-ethyl 5-O-methyl 2-methyl-2-oct-1-ynylpentanedioate
CID 102390204
ethyl 2,2-dimethylhex-5-enoate
CID 14906730
diethyl 2-amino-2-but-3-enylpropanedioate
CID 62705267
ethyl 2-ethenyl-2-methylnon-8-enoate
CID 107007961
ethyl 2-methyl-2-(prop-2-enylamino)octanoate
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3-methylundec-1-en-4-yn-3-ol
CID 121007343
ethyl 2-(3-iminoprop-1-en-2-yl)-2-methylhex-5-enoate
CID 130336808
diethyl 2-(2-methyloct-3-yn-2-yl)propanedioate
CID 14382178
ethyl (2Z)-2-pentylidenedec-3-ynoate
CID 101470535
ethyl (2R)-2-amino-2-methyltridecanoate
CID 125497893
diethyl 2-but-3-enyl-2-propan-2-ylpropanedioate
CID 113360268

Frequently Asked Questions

What is the IUPAC name of ethyl 2-but-3-enyl-2-methyldec-3-ynoate?
The IUPAC name of ethyl 2-but-3-enyl-2-methyldec-3-ynoate (CID 25228557) is ethyl 2-but-3-enyl-2-methyldec-3-ynoate.
What is the SMILES notation for ethyl 2-but-3-enyl-2-methyldec-3-ynoate?
The canonical SMILES for ethyl 2-but-3-enyl-2-methyldec-3-ynoate is C=CCCC(C)(C#CCCCCCC)C(=O)OCC.
What is the InChIKey of ethyl 2-but-3-enyl-2-methyldec-3-ynoate?
The InChIKey is PJTMBUBRMMLRNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O2/c1-5-8-10-11-12-13-15-17(4,14-9-6-2)16(18)19-7-3/h6H,2,5,7-12,14H2,1,3-4H3.
What are the key properties of ethyl 2-but-3-enyl-2-methyldec-3-ynoate?
ethyl 2-but-3-enyl-2-methyldec-3-ynoate has a molecular weight of 264.41 g/mol, XLogP of 4.50, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-but-3-enyl-2-methyldec-3-ynoate is sourced from PubChem (CID 25228557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).